N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

C30H24FN3O3S2 — CID 18913126

About N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18913126) has the molecular formula C30H24FN3O3S2 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
• PubChem CID: 18913126
• Molecular Formula: C30H24FN3O3S2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C30H24FN3O3S2/c1-2-37-23-15-16-25-26(18-23)39-30(33-25)34-29(36)27(19-7-4-3-5-8-19)38-24-10-6-9-22(17-24)32-28(35)20-11-13-21(31)14-12-20/h3-18,27H,2H2,1H3,(H,32,35)(H,33,34,36)
• InChIKey: QMSAEABZKCGVHR-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?

The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18913126) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

What is the SMILES notation for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?

The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)c3ccccc3)sc2c1.

What is the InChIKey of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?

The InChIKey is QMSAEABZKCGVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3S2/c1-2-37-23-15-16-25-26(18-23)39-30(33-25)34-29(36)27(19-7-4-3-5-8-19)38-24-10-6-9-22(17-24)32-28(35)20-11-13-21(31)14-12-20/h3-18,27H,2H2,1H3,(H,32,35)(H,33,34,36).

What are the key properties of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 557.67 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18913126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).